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Title: Materials Data on Ca2Ta2O6F by Materials Project

Abstract

Ca2Ta2O6F crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent F1- atoms. All Ca–O bond lengths are 2.52 Å. Both Ca–F bond lengths are 2.25 Å. Ta+4.50+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ta–O bond lengths are 2.04 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Ta+4.50+ atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent FCa4 tetrahedra, corners with twelve equivalent OCa2Ta2 tetrahedra, an edgeedge with one FCa4 tetrahedra, and edges with four equivalent OCa2Ta2 tetrahedra. F1- is bonded to four equivalent Ca2+ atoms to form FCa4 tetrahedra that share corners with four equivalent FCa4 tetrahedra, corners with twelve equivalent OCa2Ta2 tetrahedra, and edges with six equivalent OCa2Ta2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-14560
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2Ta2O6F; Ca-F-O-Ta
OSTI Identifier:
1190728
DOI:
https://doi.org/10.17188/1190728

Citation Formats

The Materials Project. Materials Data on Ca2Ta2O6F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190728.
The Materials Project. Materials Data on Ca2Ta2O6F by Materials Project. United States. doi:https://doi.org/10.17188/1190728
The Materials Project. 2020. "Materials Data on Ca2Ta2O6F by Materials Project". United States. doi:https://doi.org/10.17188/1190728. https://www.osti.gov/servlets/purl/1190728. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1190728,
title = {Materials Data on Ca2Ta2O6F by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Ta2O6F crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent F1- atoms. All Ca–O bond lengths are 2.52 Å. Both Ca–F bond lengths are 2.25 Å. Ta+4.50+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ta–O bond lengths are 2.04 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Ta+4.50+ atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent FCa4 tetrahedra, corners with twelve equivalent OCa2Ta2 tetrahedra, an edgeedge with one FCa4 tetrahedra, and edges with four equivalent OCa2Ta2 tetrahedra. F1- is bonded to four equivalent Ca2+ atoms to form FCa4 tetrahedra that share corners with four equivalent FCa4 tetrahedra, corners with twelve equivalent OCa2Ta2 tetrahedra, and edges with six equivalent OCa2Ta2 tetrahedra.},
doi = {10.17188/1190728},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}